N-ethyl-6-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 488326
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(C(=O)c1cn2c(n1)ccc(c2)C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C18H23N5O2/c1-5-22(11-15-20-17(25-21-15)8-12(2)3)18(24)14-10-23-9-13(4)6-7-16(23)19-14/h6-7,9-10,12H,5,8,11H2,1-4H3
• InChIKey: RAFOSWSDVSNBNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-ethyl-6-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.019877
• LogD (pH = 7.4): 3.0287285
• Log P: 3.0288427
• 摩尔折射率: 97.1826 cm^3
• 极化性: 35.432995 Å^3
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.46
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 6